1-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol

C28H35F2N3O — CID 11590854

IUPAC1-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol
SMILESCn1cc2c(n1)CCC(NCC(O)CCc1cc(F)cc(F)c1)(c1cccc(C(C)(C)C)c1)C2
InChIInChI=1S/C28H35F2N3O/c1-27(2,3)21-6-5-7-22(14-21)28(11-10-26-20(16-28)18-33(4)32-26)31-17-25(34)9-8-19-12-23(29)15-24(30)13-19/h5-7,12-15,18,25,31,34H,8-11,16-17H2,1-4H3
InChIKeyRNRAPCSUBHWACB-UHFFFAOYSA-N
MW467.60 g/mol
LogP4.96
Rot. Bonds7

About 1-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol

1-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol (PubChem CID 11590854) has the molecular formula C28H35F2N3O and a molecular weight of 467.60 g/mol. Its IUPAC name is 1-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol.

Molecular Properties

Compound Name1-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol
PubChem CID11590854
Molecular FormulaC28H35F2N3O
Molecular Weight467.60 g/mol
Exact Mass467.27
IUPAC Name1-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol
SMILESCn1cc2c(n1)CCC(NCC(O)CCc1cc(F)cc(F)c1)(c1cccc(C(C)(C)C)c1)C2
InChIInChI=1S/C28H35F2N3O/c1-27(2,3)21-6-5-7-22(14-21)28(11-10-26-20(16-28)18-33(4)32-26)31-17-25(34)9-8-19-12-23(29)15-24(30)13-19/h5-7,12-15,18,25,31,34H,8-11,16-17H2,1-4H3
InChIKeyRNRAPCSUBHWACB-UHFFFAOYSA-N
XLogP4.96
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol?
The IUPAC name of 1-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol (CID 11590854) is 1-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol.
What is the SMILES notation for 1-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol?
The canonical SMILES for 1-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol is Cn1cc2c(n1)CCC(NCC(O)CCc1cc(F)cc(F)c1)(c1cccc(C(C)(C)C)c1)C2.
What is the InChIKey of 1-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol?
The InChIKey is RNRAPCSUBHWACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2N3O/c1-27(2,3)21-6-5-7-22(14-21)28(11-10-26-20(16-28)18-33(4)32-26)31-17-25(34)9-8-19-12-23(29)15-24(30)13-19/h5-7,12-15,18,25,31,34H,8-11,16-17H2,1-4H3.
What are the key properties of 1-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol?
1-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol has a molecular weight of 467.60 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol is sourced from PubChem (CID 11590854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).